A Computational Study on Tetranitrocarbazole Interaction with Boron Nitride Nanocage (B12N12)
Subject Areas :
Mohammad Reza Jalali Sarvestani
1
(Young Researchers and Elite Club, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran)
Keywords: Boron nitride nanocage (B12N12), density functional theory, Natural bond orbital (NBO), Tetranitrocarbazole (TNC), Adsorption,
Abstract :
In this study, tetranitrocarbazole (TNC) interaction with boron nitride nanocluster was evaluated by infrared (IR), natural bond orbital (NBO) and frontier molecular orbital (FMO) computations. The negative values of adsorption energy, enthalpy changes, Gibbs free energy variations showed TNC adsorption on the surface of B12N12 is exothermic, spontaneous and experimentally feasible. The negative values of entropy changes showed adsorption process is inappropriate due to aggregation in TNC complexes with boron nitride nanocage. The NBO results indicated a monovalent bond is formed between the explosive and the nano-adsorbent with SP3 hybridization and their interaction is a chemisorption. The enhancement of specific heat capacity values of TNC after its adsorption on the surface of nanocage indicated the heat sensitivity of TNC has reduced significantly. Structural parameters including the energy of HOMO and LUMO orbitals, bandgap, electrophilicity, chemical potential, chemical hardness, density and zero-point energy were also calculated and discussed. The remarkable decrease in bandgap after the TNC adsorption on the surface of B12N12 demonstrated that the electrochemical conductivity and electrocatalytic properties decreased after adsorbate interaction with the adsorbent and this boron nitride nanocage can be used for construction of new electrochemical sensor in order to TNC detection and quantitation.
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